GENERAL INFO

Title: 000262716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -787.065418690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2692 9.4671 -0.0916 9.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7343 -88.4460 -82.1754 -8.3704 -1.9403 0.4492

JOB |

Energies

Energy Value Units
SCF Done: -787.065427049 Eh
Zero-point correction 0.109764 Eh
Thermal correction to Energy 0.122368 Eh
Thermal correction to Enthalpy 0.123312 Eh
Thermal correction to Gibbs Free Energy 0.070090 Eh
Sum of electronic and zero-point Energies -786.955663 Eh
Sum of electronic and thermal Energies -786.943059 Eh
Sum of electronic and thermal Enthalpies -786.942115 Eh
Sum of electronic and thermal Free Energies -786.995337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8589 8.4361 0.0102 9.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3351 -92.4168 -82.3960 0.9624 -0.0300 0.0176

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